FMO DATABASE

FMODB ID: QVZ1Y

Calculation Name: 4MBQ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MBQ

Chain ID: B

ChEMBL ID:

UniProt ID: Q9HZA6

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	50
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-234754.299168
FMO2-HF: Nuclear repulsion	215595.144544
FMO2-HF: Total energy	-19159.154624
FMO2-MP2: Total energy	-19214.828598

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:869:GLY)

Summations of interaction energy for fragment #1(B:869:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-24.741	-22.38	11.399	-7.792	-5.968	-0.059

Interaction energy analysis for fragmet #1(B:869:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.017

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	871	ASP	-1	-0.921	-0.946	3.118	-2.248	0.513	0.104	-1.511	-1.355	0.011
4	B	872	GLU	-1	-0.850	-0.928	1.851	-19.621	-20.339	11.298	-6.213	-4.367	-0.070
5	B	873	ALA	0	0.040	0.022	4.360	0.531	0.709	-0.001	-0.041	-0.136	0.000
6	B	874	ALA	0	-0.021	-0.019	6.335	0.420	0.420	0.000	0.000	0.000	0.000
7	B	875	THR	0	0.000	0.004	7.442	0.066	0.066	0.000	0.000	0.000	0.000
8	B	876	LYS	1	0.823	0.902	7.047	2.023	2.023	0.000	0.000	0.000	0.000
9	B	877	LEU	0	-0.006	0.005	10.256	0.122	0.122	0.000	0.000	0.000	0.000
10	B	878	ASP	-1	-0.888	-0.936	12.239	0.014	0.014	0.000	0.000	0.000	0.000
11	B	879	LEU	0	-0.039	-0.019	12.137	0.037	0.037	0.000	0.000	0.000	0.000
12	B	880	ALA	0	0.024	0.016	14.281	0.037	0.037	0.000	0.000	0.000	0.000
13	B	881	ARG	1	0.808	0.876	14.295	0.166	0.166	0.000	0.000	0.000	0.000
14	B	882	ALA	0	0.019	0.016	17.677	0.026	0.026	0.000	0.000	0.000	0.000
15	B	883	TYR	0	-0.039	-0.019	17.047	0.008	0.008	0.000	0.000	0.000	0.000
16	B	884	ILE	0	-0.022	-0.005	19.615	0.019	0.019	0.000	0.000	0.000	0.000
17	B	885	ASP	-1	-0.945	-0.964	22.285	-0.084	-0.084	0.000	0.000	0.000	0.000
18	B	886	MET	0	-0.132	-0.051	21.015	0.018	0.018	0.000	0.000	0.000	0.000
19	B	887	GLY	0	-0.048	-0.017	25.154	0.007	0.007	0.000	0.000	0.000	0.000
20	B	888	ASP	-1	-0.941	-0.970	22.820	-0.215	-0.215	0.000	0.000	0.000	0.000
21	B	889	SER	0	0.013	-0.018	22.226	-0.021	-0.021	0.000	0.000	0.000	0.000
22	B	890	GLU	-1	-0.846	-0.918	21.525	-0.224	-0.224	0.000	0.000	0.000	0.000
23	B	891	GLY	0	0.054	0.030	19.873	-0.026	-0.026	0.000	0.000	0.000	0.000
24	B	892	ALA	0	-0.012	-0.016	17.734	-0.048	-0.048	0.000	0.000	0.000	0.000
25	B	893	ARG	1	0.812	0.888	16.690	0.165	0.165	0.000	0.000	0.000	0.000
26	B	894	ASP	-1	-0.892	-0.933	16.484	-0.391	-0.391	0.000	0.000	0.000	0.000
27	B	895	ILE	0	-0.011	0.001	12.243	-0.080	-0.080	0.000	0.000	0.000	0.000
28	B	896	LEU	0	-0.037	-0.033	11.934	-0.138	-0.138	0.000	0.000	0.000	0.000
29	B	897	ASP	-1	-0.952	-0.972	12.676	-0.574	-0.574	0.000	0.000	0.000	0.000
30	B	898	GLU	-1	-0.895	-0.946	9.183	-1.065	-1.065	0.000	0.000	0.000	0.000
31	B	899	VAL	0	-0.022	-0.014	8.124	-0.260	-0.260	0.000	0.000	0.000	0.000
32	B	900	LEU	0	-0.078	-0.031	8.627	-0.064	-0.064	0.000	0.000	0.000	0.000
33	B	901	ALA	0	-0.016	0.008	9.287	0.102	0.102	0.000	0.000	0.000	0.000
34	B	902	GLU	-1	-0.893	-0.930	4.059	-2.722	-2.652	-0.001	-0.012	-0.057	0.000
35	B	903	GLY	0	-0.017	-0.008	4.461	-0.645	-0.575	-0.001	-0.015	-0.053	0.000
36	B	904	ASN	0	-0.036	-0.019	6.592	0.208	0.208	0.000	0.000	0.000	0.000
37	B	905	ASP	-1	-0.830	-0.934	8.044	-0.123	-0.123	0.000	0.000	0.000	0.000
38	B	906	SER	0	-0.083	-0.047	11.503	0.004	0.004	0.000	0.000	0.000	0.000
39	B	907	GLN	0	-0.014	-0.023	6.379	-0.375	-0.375	0.000	0.000	0.000	0.000
40	B	908	GLN	0	-0.026	-0.018	9.981	0.073	0.073	0.000	0.000	0.000	0.000
41	B	909	ALA	0	-0.063	-0.035	12.100	0.024	0.024	0.000	0.000	0.000	0.000
42	B	910	GLU	-1	-0.800	-0.893	13.712	-0.123	-0.123	0.000	0.000	0.000	0.000
43	B	911	ALA	0	0.016	0.007	12.657	0.010	0.010	0.000	0.000	0.000	0.000
44	B	912	ARG	1	0.938	0.960	14.733	0.277	0.277	0.000	0.000	0.000	0.000
45	B	913	GLU	-1	-0.814	-0.881	17.536	-0.102	-0.102	0.000	0.000	0.000	0.000
46	B	914	LEU	0	0.008	-0.006	15.940	0.013	0.013	0.000	0.000	0.000	0.000
47	B	915	LEU	0	-0.043	-0.030	16.407	0.014	0.014	0.000	0.000	0.000	0.000
48	B	916	GLU	-1	-1.016	-1.000	20.070	-0.126	-0.126	0.000	0.000	0.000	0.000
49	B	917	ARG	1	0.763	0.888	21.350	0.136	0.136	0.000	0.000	0.000	0.000
50	B	918	LEU	0	-0.071	-0.027	20.615	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:869:GLY)